#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:35:30 +0300 (Thu, 24 May 2018) $ #$Revision: 752 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000256.rod $ #------------------------------------------------------------------------------ # # This file is available in the Raman Open Database (ROD), # http://solsa.crystallography.net/rod/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000256 loop_ _publ_author_name 'Mereiter, K.' _publ_section_title ; Refinement of the crystal structure of langbeinite, K2Mg2(SO4)3 ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 182 _journal_page_last 188 _journal_volume 1979 _journal_year 1979 _chemical_compound_source 'the Harmstorf deposit, Werratal, Hessen, Germany' _chemical_formula_sum 'K2 Mg2 O12 S3' _chemical_name_mineral Langbeinite _space_group_IT_number 198 _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.919 _cell_length_b 9.919 _cell_length_c 9.919 _cell_volume 975.896 _exptl_crystal_density_diffrn 2.825 _cod_original_formula_sum 'K2 Mg2 S3 O12' _cod_database_code 9014730 _raman_determination_method experimental _raman_measurement_device.location 'Arizona University' _raman_measurement_device.company 'Thermo Scientific' _raman_measurement_device.model 'Nicolet Almega XR' _raman_measurement_device.optics_type microscope _raman_measurement_device.microscope_system dispersive _raman_measurement_device.microscope_objective_magnification 50 _raman_measurement_device.microscope_numerical_aperture 0.5 _raman_measurement_device.excitation_laser_type other _raman_measurement_device.excitation_laser_wavelength 532 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 15 _raman_measurement_device.direction_polarization unoriented _raman_measurement_device.spot_size 1 _raman_measurement_device.diffraction_grating 400 _raman_measurement.environment Air _raman_measurement.environment_details ; The sample was measured in air. ; _raman_measurement.temperature 300 _raman_measurement.pressure 100 _raman_measurement.background_subtraction no _raman_measurement.background_subtraction_details ; No background subtraction method was applied. ; _raman_measurement.baseline_correction no _raman_measurement.baseline_correction_details ; No baseline correction method was applied. ; _raman_measurement.integration_time 10 _rod_data_source.file R070285.rod _rod_data_source.block 3500000 _rod_database.code 1000256 loop_ _raman_complementary.id _raman_complementary.method 1 XRD loop_ _raman_measurement_device_calibration.id _raman_measurement_device_calibration.standard 1 neon_lamp loop_ _rod_related_entry.id _rod_related_entry.code _rod_related_entry.database _rod_related_entry.uri _rod_related_entry.description 1 9014730 COD http://www.crystallography.net/cod/9014730.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 174.9236 0.0000000E+00 175.4057 0.1779940 175.8878 1.246017 176.3699 2.265869 176.8520 2.286514 177.3341 1.698410 177.8163 1.417038 178.2984 2.227585 178.7805 3.412399 179.2626 3.870148 179.7447 3.539078 180.2268 2.872162 180.7090 2.077530 181.1911 1.258728 181.6732 0.7623750 182.1553 0.9637760 182.6374 1.563705 183.1195 1.923660 183.6017 2.014343 184.0838 1.979935 184.5659 1.884186 185.0480 1.765564 185.5301 1.829651 186.0123 2.348953 186.4944 3.141983 186.9765 3.616333 187.4586 3.732681 187.9407 3.623672 188.4228 3.314468 188.9050 2.831924 189.3871 2.567444 189.8692 2.728256 190.3513 3.274460 190.8334 4.142929 191.3155 5.432297 191.7977 6.778580 192.2798 7.446182 192.7619 7.434769 193.2440 7.540604 193.7261 8.292953 194.2082 9.622238 194.6904 10.74832 195.1725 11.62897 195.6546 12.31972 196.1367 12.82848 196.6188 13.13812 197.1009 13.45326 197.5831 13.81940 198.0652 14.23869 198.5473 14.99403 199.0294 16.29753 199.5115 17.66528 199.9937 17.83186 200.4758 16.56485 200.9579 15.90787 201.4400 16.34970 201.9221 18.33461 202.4042 19.81551 202.8864 20.69244 203.3685 20.99086 203.8506 20.67188 204.3327 19.70758 204.8148 18.45694 205.2969 17.20662 205.7791 15.95529 206.2612 14.67833 206.7433 13.24275 207.2254 11.87599 207.7075 11.42871 208.1896 12.60811 208.6718 13.21857 209.1539 12.42776 209.6360 9.820404 210.1181 7.590714 210.6002 5.923309 211.0823 4.815247 211.5645 3.997543 212.0466 3.517410 212.5287 3.318390 213.0108 3.400558 213.4929 3.876846 213.9750 4.283386 214.4572 4.598053 214.9393 4.827972 215.4214 4.818420 215.9035 4.376892 216.3856 3.978668 216.8678 3.871353 217.3499 4.118408 217.8320 4.121201 218.3141 3.864105 218.7962 3.521881 219.2783 2.851974 219.7605 1.852432 220.2426 0.9760740 220.7247 0.4497070 221.2068 0.2764740 221.6889 0.4362640 222.1710 1.048035 222.6532 1.968079 223.1353 2.789368 223.6174 3.693512 224.0995 4.187637 224.5816 3.974304 225.0637 2.754395 225.5459 1.538498 226.0280 0.1368260 226.5101 1.130569 226.9922 1.459656 227.4743 0.1997530 227.9564 1.110641 228.4386 1.704239 228.9207 1.195557 229.4028 0.8263550 229.8849 0.5784760 230.3670 0.4930880 230.8492 0.7723240 231.3313 1.848587 231.8134 2.631973 232.2955 2.517349 232.7776 0.8537140 233.2597 0.1642760 233.7419 0.3421630 234.2240 8.1284001E-02 234.7061 0.5226750 235.1882 1.079849 235.6703 1.511139 236.1524 1.712173 236.6346 1.623291 237.1167 1.406982 237.5988 0.8757930 238.0809 0.2813570 238.5630 0.3167570 239.0451 1.647720 239.5273 2.598709 240.0094 2.319855 240.4915 3.6056999E-02 240.9736 1.382965 241.4557 1.328125 241.9378 0.4558720 242.4200 9.4910003E-03 242.9021 0.1972350 243.3842 0.3934630 243.8663 0.2829280 244.3484 0.3245700 244.8306 0.6582340 245.3127 0.6174770 245.7948 0.3548430 246.2769 0.1239470 246.7590 0.1461790 247.2411 0.2565610 247.7233 8.0002002E-02 248.2054 0.5284120 248.6875 0.8677060 249.1696 0.7807460 249.6517 0.5293880 250.1338 0.5850220 250.6160 1.236481 251.0981 1.671997 251.5802 1.545532 252.0623 0.6804500 252.5444 0.1915890 253.0265 0.2638240 253.5087 0.5651400 253.9908 0.6112210 254.4729 0.2744290 254.9550 5.4611001E-02 255.4371 0.2636410 255.9192 0.3352660 256.4014 0.4219060 256.8835 0.5626680 257.3656 0.6799930 257.8477 0.6936650 258.3298 0.6259160 258.8120 0.3927310 259.2941 0.1333470 259.7762 0.9945070 260.2583 1.412766 260.7404 1.251099 261.2225 0.8173830 261.7047 0.3093260 262.1868 0.5615390 262.6689 0.6998290 263.1510 0.4969640 263.6331 2.951889 264.1152 4.088013 264.5974 3.435471 265.0795 2.172409 265.5616 1.406357 266.0437 1.224167 266.5258 1.224350 267.0079 1.394928 267.4901 1.710129 267.9722 1.914047 268.4543 1.999405 268.9364 1.999390 269.4185 1.937241 269.9006 1.810593 270.3828 1.619247 270.8649 1.273026 271.3470 0.8678890 271.8291 0.9024200 272.3112 1.490494 272.7933 2.214294 273.2755 2.769638 273.7576 3.131516 274.2397 3.519989 274.7218 4.056198 275.2039 4.573013 275.6860 4.511749 276.1682 3.778687 276.6503 2.818787 277.1324 1.667603 277.6145 0.2554930 278.0966 0.1574550 278.5787 0.8099370 279.0609 2.495148 279.5430 3.534424 280.0251 3.898453 280.5072 3.784302 280.9893 3.014618 281.4715 1.603012 281.9536 0.8995820 282.4357 1.103470 282.9178 1.752197 283.3999 2.046677 283.8820 1.963165 284.3642 1.841537 284.8463 1.918137 285.3284 2.278503 285.8105 2.758133 286.2926 3.394897 286.7747 3.971497 287.2569 4.113159 287.7390 3.834686 288.2211 3.576401 288.7032 3.343079 289.1853 3.248825 289.6674 4.040848 290.1496 5.866318 290.6317 7.649292 291.1138 7.849274 291.5959 6.721664 292.0780 6.079620 292.5602 6.706284 293.0423 8.110718 293.5244 9.186279 294.0065 9.932831 294.4886 10.22726 294.9707 9.604477 295.4529 8.355286 295.9350 7.577164 296.4171 7.760101 296.8992 8.368851 297.3813 8.402557 297.8634 7.908417 298.3456 7.406479 298.8277 7.347534 299.3098 7.586609 299.7919 7.658203 300.2740 7.395630 300.7561 6.915115 301.2383 6.262360 301.7204 5.525101 302.2025 5.081879 302.6846 5.303223 303.1667 5.869522 303.6488 6.399170 304.1310 6.916412 304.6131 7.096985 305.0952 6.371597 305.5773 5.040985 306.0594 3.880035 306.5415 3.156784 307.0237 2.841873 307.5058 3.008591 307.9879 3.727753 308.4700 4.489548 308.9521 4.963638 309.4343 5.205521 309.9164 5.327164 310.3985 5.314148 310.8806 5.257507 311.3627 5.181412 311.8448 5.097794 312.3270 5.038254 312.8091 5.021240 313.2912 5.029419 313.7733 5.047318 314.2554 4.514709 314.7375 4.460876 315.2197 6.146210 315.7018 9.284531 316.1839 11.23232 316.6660 9.864044 317.1481 7.524826 317.6302 6.138397 318.1124 7.062576 318.5945 7.846939 319.0766 7.463486 319.5587 6.224915 320.0408 5.192749 320.5229 4.966934 321.0051 5.005615 321.4872 4.909134 321.9693 4.523163 322.4514 4.170822 322.9335 3.998077 323.4156 3.931290 323.8978 3.768127 324.3799 2.695343 324.8620 2.173218 325.3441 2.995270 325.8262 5.898132 326.3083 7.725433 326.7905 7.361786 327.2726 6.171570 327.7547 5.863846 328.2368 7.957108 328.7189 9.317612 329.2010 9.097473 329.6832 7.100067 330.1653 5.777328 330.6474 5.398773 331.1295 5.502533 331.6116 5.777283 332.0938 6.528061 332.5759 6.820831 333.0580 6.282745 333.5401 5.086182 334.0222 4.609238 334.5043 5.284775 334.9865 6.075211 335.4686 6.348526 335.9507 5.951462 336.4328 5.447540 336.9149 4.682800 337.3970 3.860092 337.8792 3.637558 338.3613 4.239563 338.8434 4.800507 339.3255 4.836304 339.8076 4.225754 340.2898 4.108643 340.7719 4.692139 341.2540 5.418427 341.7361 5.317993 342.2182 4.280930 342.7003 3.500198 343.1825 3.572662 343.6646 4.312393 344.1467 4.323273 344.6288 3.465927 345.1109 2.584518 345.5930 2.686066 346.0752 3.661697 346.5573 4.374969 347.0394 4.346909 347.5215 4.069016 348.0036 4.970261 348.4857 7.008789 348.9679 8.693665 349.4500 8.612854 349.9321 7.276535 350.4142 6.290771 350.8963 5.982162 351.3784 5.914536 351.8606 5.538177 352.3427 4.924057 352.8248 4.330795 353.3069 3.769501 353.7890 3.395203 354.2711 3.545273 354.7533 4.244080 355.2354 4.796234 355.7175 4.190781 356.1996 3.059021 356.6817 2.529007 357.1638 4.078247 357.6460 5.663132 358.1281 5.416092 358.6102 3.424179 359.0923 1.594589 359.5744 0.6898960 360.0565 0.5917360 360.5387 1.266403 361.0208 3.775223 361.5029 5.718231 361.9850 5.529053 362.4671 3.830246 362.9492 2.530151 363.4314 2.612610 363.9135 3.038879 364.3956 3.232315 364.8777 2.987717 365.3598 2.814224 365.8419 3.109940 366.3241 3.479935 366.8062 3.326904 367.2883 1.620682 367.7704 0.2962040 368.2526 4.1000001E-02 368.7347 1.112366 369.2168 1.833221 369.6989 1.883987 370.1810 1.757599 370.6631 1.899704 371.1453 2.997864 371.6274 3.287323 372.1095 1.954895 372.5916 0.5726930 373.0737 1.295364 373.5558 0.8056030 374.0380 3.187103 374.5201 4.456848 375.0022 4.307175 375.4843 3.999130 375.9664 3.505402 376.4485 2.930664 376.9307 2.434753 377.4128 1.990921 377.8949 1.765854 378.3770 2.012100 378.8591 2.677475 379.3412 2.611908 379.8234 1.684830 380.3055 0.4862670 380.7876 0.3753360 381.2697 0.9139400 381.7518 1.272583 382.2339 1.556808 382.7161 1.634659 383.1982 0.8967290 383.6803 0.6138150 384.1624 1.801956 384.6445 1.248917 385.1266 0.2429810 385.6088 0.4552310 386.0909 1.278976 386.5730 3.292328 387.0551 3.532944 387.5372 2.435104 388.0193 1.238800 388.5015 0.2427370 388.9836 0.3312380 389.4657 2.0447001E-02 389.9478 1.356033 390.4299 2.506989 390.9120 2.481567 391.3942 1.870193 391.8763 1.399063 392.3584 1.478668 392.8405 1.606552 393.3226 1.474747 393.8047 1.151596 394.2869 0.9473110 394.7690 1.098282 395.2511 1.327774 395.7332 1.457169 396.2154 1.387375 396.6975 1.367645 397.1796 1.510391 397.6617 1.728317 398.1438 1.869507 398.6259 1.775681 399.1081 1.738708 399.5902 1.902893 400.0723 2.330734 400.5544 2.511948 401.0365 2.225220 401.5186 1.852249 402.0008 1.679153 402.4829 1.608017 402.9650 1.968246 403.4471 3.161240 403.9292 4.811783 404.4113 5.224518 404.8935 4.001633 405.3756 2.471588 405.8577 1.207428 406.3398 0.1937410 406.8219 0.2899020 407.3040 0.1032710 407.7862 0.3559270 408.2683 0.5002900 408.7504 0.3215180 409.2325 0.1855320 409.7146 0.2957920 410.1967 0.5286410 410.6789 0.3315580 411.1610 0.3171390 411.6431 0.7862400 412.1252 0.1427460 412.6073 1.144165 413.0894 1.626358 413.5716 0.7847440 414.0537 0.4466860 414.5358 1.166290 415.0179 1.369980 415.5000 1.060516 415.9821 0.3666230 416.4643 1.972672 416.9464 2.642395 417.4285 2.225723 417.9106 1.758484 418.3927 2.042709 418.8748 2.610916 419.3570 2.906067 419.8391 2.424225 420.3212 1.942276 420.8033 1.842010 421.2854 2.043152 421.7675 2.160782 422.2497 1.804581 422.7318 1.541321 423.2139 1.776093 423.6960 3.074478 424.1781 3.731461 424.6602 2.792847 425.1424 1.315826 425.6245 0.8649600 426.1066 2.390305 426.5887 3.773956 427.0709 4.531647 427.5530 4.662186 428.0351 4.729172 428.5172 4.620346 428.9993 4.600128 429.4814 4.877426 429.9636 5.516891 430.4457 6.170471 430.9278 6.888626 431.4099 7.692719 431.8920 8.192062 432.3741 8.358673 432.8563 8.452133 433.3384 8.518997 433.8205 8.591278 434.3026 8.919250 434.7847 9.528046 435.2668 10.20255 435.7490 10.54794 436.2311 10.74127 436.7132 11.42661 437.1953 12.89534 437.6774 14.76280 438.1595 16.74269 438.6417 18.72238 439.1238 20.36528 439.6059 20.84206 440.0880 21.22046 440.5701 22.91963 441.0522 26.36885 441.5344 29.65768 442.0165 31.05844 442.4986 31.67763 442.9807 32.83528 443.4628 35.54338 443.9449 38.40504 444.4271 41.09534 444.9092 43.52260 445.3913 45.24178 445.8734 45.03575 446.3555 44.89355 446.8376 45.83899 447.3198 48.67259 447.8019 51.28477 448.2840 52.88051 448.7661 54.50052 449.2482 57.61916 449.7303 62.71919 450.2125 68.46500 450.6946 74.70062 451.1767 81.43674 451.6588 88.50729 452.1409 96.28029 452.6230 103.6691 453.1052 109.8085 453.5873 114.7029 454.0694 118.7786 454.5515 121.7098 455.0337 124.5641 455.5158 129.2737 455.9979 135.7615 456.4800 142.2947 456.9621 148.5910 457.4442 154.3467 457.9264 159.4807 458.4085 163.9240 458.8906 166.0140 459.3727 162.9756 459.8548 157.0022 460.3369 151.3869 460.8191 146.3358 461.3012 142.8546 461.7833 141.6512 462.2654 142.6006 462.7475 145.4283 463.2296 151.2748 463.7118 157.9685 464.1939 164.4710 464.6760 170.7518 465.1581 176.8115 465.6402 182.6009 466.1223 188.1232 466.6045 193.3103 467.0866 200.3142 467.5687 204.2720 468.0508 204.7180 468.5329 201.9939 469.0150 196.5836 469.4972 187.1366 469.9793 177.2266 470.4614 168.1384 470.9435 159.9141 471.4256 150.0752 471.9077 137.6281 472.3899 125.4737 472.8720 116.6173 473.3541 111.2023 473.8362 106.0431 474.3183 100.6719 474.8004 95.00528 475.2826 88.97990 475.7647 82.62288 476.2468 76.32809 476.7289 70.21953 477.2110 64.29474 477.6931 58.63498 478.1753 53.21829 478.6574 48.30771 479.1395 44.29106 479.6216 40.88615 480.1037 37.62088 480.5858 34.17836 481.0680 31.11810 481.5501 29.12311 482.0322 27.78191 482.5143 26.28099 482.9964 23.73547 483.4786 21.38457 483.9607 20.08902 484.4428 20.04585 484.9249 19.49081 485.4070 17.42282 485.8892 15.06392 486.3713 13.31511 486.8534 12.50935 487.3355 11.87334 487.8176 11.54564 488.2997 11.35167 488.7819 10.87869 489.2640 9.924667 489.7461 9.085831 490.2282 8.585724 490.7103 8.417587 491.1924 8.241272 491.6746 8.068314 492.1567 7.830109 492.6388 7.247879 493.1209 6.419876 493.6030 6.434540 494.0851 7.684448 494.5673 9.118500 495.0494 9.014343 495.5315 7.744278 496.0136 6.665222 496.4957 6.302444 496.9778 6.370590 497.4600 6.950989 497.9421 7.957336 498.4242 8.411316 498.9063 7.079376 499.3884 5.355453 499.8705 4.437393 500.3527 4.825684 500.8348 5.175583 501.3169 4.778488 501.7990 4.101746 502.2811 3.804138 502.7632 4.793869 503.2454 5.373718 503.7275 4.666840 504.2096 2.814590 504.6917 2.221054 505.1738 3.912018 505.6559 5.484436 506.1381 5.450577 506.6202 3.141068 507.1023 2.057892 507.5844 2.531754 508.0665 3.638153 508.5486 4.256195 509.0308 4.384079 509.5129 4.037903 509.9950 3.011353 510.4771 1.722672 510.9592 1.001434 511.4413 0.8344270 511.9235 1.069870 512.4056 2.048370 512.8877 3.200302 513.3698 3.572891 513.8519 3.068710 514.3340 2.479782 514.8162 2.420380 515.2983 2.605118 515.7804 2.663528 516.2625 2.302963 516.7446 2.034042 517.2267 2.238159 517.7089 2.696442 518.1910 2.863159 518.6731 2.031937 519.1552 1.450439 519.6373 1.801208 520.1194 3.246902 520.6016 3.895279 521.0837 3.368179 521.5658 2.457458 522.0479 1.635269 522.5300 0.8001400 523.0121 0.4922330 523.4943 0.8937680 523.9764 1.638092 524.4585 2.127838 524.9406 2.353256 525.4227 2.381836 525.9048 2.222214 526.3870 1.888733 526.8691 1.232620 527.3513 0.2933200 527.8334 0.3233640 528.3155 0.3527680 528.7976 1.424500 529.2797 1.407562 529.7618 5.2963000E-02 530.2440 1.501816 530.7261 2.075638 531.2082 1.971832 531.6903 1.434433 532.1724 0.3002470 532.6545 1.567307 533.1367 1.525330 533.6188 0.5346680 534.1009 0.1083370 534.5830 0.1152190 535.0651 0.4043880 535.5472 0.5093690 536.0294 0.4114230 536.5115 0.2437590 536.9936 0.1374050 537.4757 0.3865660 537.9578 5.2475002E-02 538.4399 1.060074 538.9221 1.448105 539.4042 0.7584530 539.8863 0.3612210 540.3684 0.7010800 540.8505 0.3268280 541.3326 3.1433001E-02 541.8148 0.3329320 542.2969 0.7956700 542.7790 0.4259950 543.2611 0.6520230 543.7432 1.460648 544.2253 1.084564 544.7075 0.2382050 545.1896 0.3856810 545.6717 0.6932830 546.1538 0.7731020 546.6359 0.6161500 547.1180 0.2757420 547.6002 0.1895900 548.0823 0.8874970 548.5644 1.570938 549.0465 2.454712 549.5286 3.306274 550.0107 3.407059 550.4929 2.159454 550.9750 1.065750 551.4571 0.7173770 551.9392 1.118439 552.4213 0.9054260 552.9034 0.1414790 553.3856 1.120377 553.8677 1.176102 554.3498 0.3946080 554.8319 0.2276760 555.3140 0.6199040 555.7961 0.7339480 556.2783 0.1442110 556.7604 0.8116000 557.2425 1.131805 557.7246 5.5069000E-02 558.2067 1.516876 558.6888 2.161774 559.1710 2.092606 559.6531 1.630203 560.1352 0.2304080 560.6173 0.9582820 561.0994 1.115433 561.5815 5.5709999E-02 562.0637 0.9328160 562.5458 1.806671 563.0279 2.378342 563.5100 2.498947 563.9921 1.654724 564.4742 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